Jose L. Mendoza-Cortes, Ph.D.

Force Field development

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First principles van der Waals Force Field

Using our accurate quantum mechanical calculations, we develop terms to capture
the dispersion interactions between molecules and materials interaction with different
gases. We have validated the FF with comparisons to the equation of state of each gas or
by checking the isotherms for the material and molecules.

Force Field for molecular machines

We have started the development of force fields that can capture the
interactions of molecular machines. The idea is similar to the electron
force field where by putting an extra damping function for different
electronic state we can capture the different postions for the moving
molecule